M(VI) Oxidation State Stabilization in Iron, Cobalt and Nickel Heteroligand Metal Chelates Containing 3,7,11,15-Tetraazaporphine and Two Axial Oxo Ligands: Quantum-Chemical Simulation
Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences – Branch of Federal Scientific Center “Scientific Research Institute for System Analysis of the RAS”, Lobachevskii Street 2/31, 420111 Kazan, Russia
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Int. J. Mol. Sci. 2020, 21(4), 1494; https://doi.org/10.3390/ijms21041494
Received: 17 January 2020 / Revised: 19 February 2020 / Accepted: 20 February 2020 / Published: 22 February 2020
(This article belongs to the Special Issue Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes)
The quantum-chemical calculation of iron, cobalt and nickel heteroligand complexes with the double deprotonated form of (NNNN)-donor atomic ligand—3,7,11,15-tetraazaporphine—and two oxo ligands has been carried out. Data on the structural and standard thermodynamic parameters, NBO analysis and multiplicity of the ground states of these complexes have been presented. The given calculation has been made by using the density functional theory (DFT) method with the OPBE/TZVP basis set. Based on the results of this calculation, the possibility of the existence of oxidation state VI for the chemical elements indicated above—unusual for iron and cobalt, and for nickel, unknown at all—has been shown.